2-(2,2-difluorocyclopropyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]ethanesulfinamide

C17H18F2N4O3S — CID 155744850

IUPAC2-(2,2-difluorocyclopropyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]ethanesulfinamide
SMILESCOc1cc(Cn2cccn2)cc2onc(NS(=O)CCC3CC3(F)F)c12
InChIInChI=1S/C17H18F2N4O3S/c1-25-13-7-11(10-23-5-2-4-20-23)8-14-15(13)16(21-26-14)22-27(24)6-3-12-9-17(12,18)19/h2,4-5,7-8,12H,3,6,9-10H2,1H3,(H,21,22)
InChIKeyPNQNTCNSDGWJRY-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.20
Rot. Bonds8

About 2-(2,2-difluorocyclopropyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]ethanesulfinamide

2-(2,2-difluorocyclopropyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]ethanesulfinamide (PubChem CID 155744850) has the molecular formula C17H18F2N4O3S and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-(2,2-difluorocyclopropyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]ethanesulfinamide.

Molecular Properties

Compound Name2-(2,2-difluorocyclopropyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]ethanesulfinamide
PubChem CID155744850
Molecular FormulaC17H18F2N4O3S
Molecular Weight396.42 g/mol
Exact Mass396.11
IUPAC Name2-(2,2-difluorocyclopropyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]ethanesulfinamide
SMILESCOc1cc(Cn2cccn2)cc2onc(NS(=O)CCC3CC3(F)F)c12
InChIInChI=1S/C17H18F2N4O3S/c1-25-13-7-11(10-23-5-2-4-20-23)8-14-15(13)16(21-26-14)22-27(24)6-3-12-9-17(12,18)19/h2,4-5,7-8,12H,3,6,9-10H2,1H3,(H,21,22)
InChIKeyPNQNTCNSDGWJRY-UHFFFAOYSA-N
XLogP3.20
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,2-difluorocyclopropyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]methanesulfonamide
CID 155428633
1-cyclobutyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]methanesulfinamide
CID 155744867
2-cyclopropyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]propane-1-sulfinamide
CID 155744843
1-(methoxymethyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]cyclopropane-1-sulfinamide
CID 155744871
N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-3-yl)methanesulfinamide
CID 155744844
N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]oxane-3-sulfinamide
CID 155744845
N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-3,5-dimethylcyclohexane-1-sulfonamide
CID 155744828
4-(difluoromethyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155423100
2,6-dimethoxy-N-[4-methoxy-6-[(3-methylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfinamide
CID 155423026
N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-4-yl)methanesulfonamide
CID 155414272
N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(6-oxaspiro[3.4]octan-7-yl)methanesulfonamide
CID 155428658
2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155411211

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluorocyclopropyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]ethanesulfinamide?
The IUPAC name of 2-(2,2-difluorocyclopropyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]ethanesulfinamide (CID 155744850) is 2-(2,2-difluorocyclopropyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]ethanesulfinamide.
What is the SMILES notation for 2-(2,2-difluorocyclopropyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]ethanesulfinamide?
The canonical SMILES for 2-(2,2-difluorocyclopropyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]ethanesulfinamide is COc1cc(Cn2cccn2)cc2onc(NS(=O)CCC3CC3(F)F)c12.
What is the InChIKey of 2-(2,2-difluorocyclopropyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]ethanesulfinamide?
The InChIKey is PNQNTCNSDGWJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O3S/c1-25-13-7-11(10-23-5-2-4-20-23)8-14-15(13)16(21-26-14)22-27(24)6-3-12-9-17(12,18)19/h2,4-5,7-8,12H,3,6,9-10H2,1H3,(H,21,22).
What are the key properties of 2-(2,2-difluorocyclopropyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]ethanesulfinamide?
2-(2,2-difluorocyclopropyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]ethanesulfinamide has a molecular weight of 396.42 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluorocyclopropyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]ethanesulfinamide is sourced from PubChem (CID 155744850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).